APPLICATION OF AB-INITIO DIRECT DYNAMICS CALCULATIONS ON THE IONIZATION AND ELECTRON-ATTACHMENT PROCESSES FOR THE CCL3F MOLECULE

Ab initio direct dynamics calculations have been carried out for the i onization and electron attachment processes for the CCl3F molecule in order to obtain dynamical information on these processes. CCI3F+ produ ced via vertical ionization directly dissociates into CCl2F+ + Cl with in a very short time. It has been found that 80% of the available ener gy is partitioned into the relative translational energy. It has been also found that CCl3F- formed by vertical electron attachment dissocia tes to CCl2F + Cl-; however, the energy partitioning was very differen t from the CCl3F+ case. This difference in the dissociation dynamics h as been discussed on the basis of the potential energy curves. (C) 199 8 Elsevier Science B.V.